Electronic properties of size-dependent MoTe2/WTe2 heterostructure

doi:10.1088/1674-1056/ab3b53

Abstract

Lateral two-dimensional (2D) heterostructures have opened up unprecedented opportunities in modern electronic device and material science. In this work, electronic properties of size-dependent MoTe₂/WTe₂ lateral heterostructures (LHSs) are investigated through the first-principles density functional calculations. The constructed periodic multi-interfaces patterns can also be defined as superlattice structures. Consequently, the direct band gap character remains in all considered LHSs without any external modulation, while the gap size changes within little difference range with the building blocks increasing due to the perfect lattice matching. The location of the conduction band minimum (CBM) and the valence band maximum (VBM) will change from P-point to Γ-point when m plus n is a multiple of 3 for A-mn LHSs as a result of Brillouin zone folding. The bandgap located at high symmetry Γ-point is favourable to electron transition, which might be useful to optoelectronic device and could be achieved by band engineering. Type-Ⅱ band alignment occurs in the MoTe₂/WTe₂ LHSs, for electrons and holes are separated on the opposite domains, which would reduce the recombination rate of the charge carriers and facilitate the quantum efficiency. Moreover, external biaxial strain leads to efficient bandgap engineering. MoTe₂/WTe₂ LHSs could serve as potential candidate materials for next-generation electronic devices.

Keywords: first-principles calculations electronic structures MoTe₂/WTe₂ superlattice strain effects

Received: 01 May 2019
Revised: 03 August 2019
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	73.40.Lq	(Other semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 61674053 and 11881240254), the Natural Science Foundation of Henan Province, China (Grant No. 162300410325), the Key Young Teachers of Henan Province, China (Grant No. 2017GGJS179), and the Program for Science & Technology Innovation Talents in Universities of Henan Province, China (Grant No. 18HASTIT030).

Corresponding Authors: Ya-Qiang Ma, Xian-Qi Dai
E-mail: mayaqiang@htu.edu.cn;xqdai@htu.edu.cn

Cite this article:

Jing Liu(刘婧), Ya-Qiang Ma(马亚强), Ya-Wei Dai(戴雅薇), Yang Chen(陈炀), Yi Li(李依), Ya-Nan Tang(唐亚楠), Xian-Qi Dai(戴宪起) Electronic properties of size-dependent MoTe₂/WTe₂ heterostructure 2019 Chin. Phys. B 28 107101

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Electronic properties of size-dependent MoTe₂/WTe₂ heterostructure